3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.6431 0.5339 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 0.7463 1.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 0.0206 -1.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -1.5878 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -2.1104 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 1.6706 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7739 0.9536 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 2.0717 -0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5506 1.1778 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 3.5373 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 -0.4664 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 0.1716 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -0.4956 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 0.6788 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 -1.3312 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8147 0.3130 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7463 -1.2979 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 -1.3583 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0831 0.2860 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3350 -0.5498 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -2.9636 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 1.9148 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 4.1780 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 3.8403 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 3.7298 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 2.1040 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 1.3465 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 -1.4457 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 -0.2374 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 0.2789 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 0.5648 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 -1.9642 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 0.9699 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -2.0085 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8745 0.9160 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3226 -0.5706 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -3.2971 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 -3.5815 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -3.0542 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 9 2 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
4.2 InChl
InChI=1S/C14H18N2O5/c1-10(13(18)15-8-12(17)20-2)16-14(19)21-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1
4.3 InChlKey
SKLYMDPIMHAIOY-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C(=O)NCC(=O)OC)NC(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
C[C@@H](C(=O)NCC(=O)OC)NC(=O)OCC1=CC=CC=C1
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
